PC-Compounds ::= { { id { id cid 23969550 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 21, 29, 23, 52, 30, 31, 12, 13, 14, 7, 17, 20, 8, 17, 8, 10, 11, 15, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 16, 17, 41, 42, 43, 44, 18, 19, 21, 45, 22, 46, 24, 47, 48, 23, 23, 49, 25, 26, 27, 50, 28, 51, 30, 53, 30, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 16, bottom 17, below 41, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 65232, 10, -4 }, { 45981, 10, -4 }, { 64347, 10, -4 }, { 72437, 10, -4 }, { 74128, 10, -4 }, { 79128, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 56915, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 58994, 10, -4 }, { 51563, 10, -4 }, { 68505, 10, -4 }, { 53642, 10, -4 }, { 70584, 10, -4 }, { 3732, 10, -3 }, { 63152, 10, -4 }, { 74742, 10, -4 }, { 2866, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 54641, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 51167, 10, -4 }, { 5363, 10, -3 }, { 68671, 10, -4 }, { 45666, 10, -4 }, { 73112, 10, -4 }, { 6001, 10, -3 }, { 49034, 10, -4 }, { 7648, 10, -3 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 76658, 10, -4 }, { 80639, 10, -4 }, { 72826, 10, -4 } }, y { { -40376, 10, -4 }, { -50376, 10, -4 }, { 50386, 10, -4 }, { -5376, 10, -4 }, { 4569, 10, -4 }, { -9444, 10, -4 }, { 6648, 10, -4 }, { -2012, 10, -4 }, { 4624, 10, -4 }, { 9624, 10, -4 }, { -5376, 10, -4 }, { 4624, 10, -4 }, { -10376, 10, -4 }, { -10376, 10, -4 }, { 9624, 10, -4 }, { -20376, 10, -4 }, { -5376, 10, -4 }, { -25376, 10, -4 }, { -25376, 10, -4 }, { 1126, 10, -3 }, { -35376, 10, -4 }, { -35376, 10, -4 }, { -40376, 10, -4 }, { 21042, 10, -4 }, { 27733, 10, -4 }, { 24132, 10, -4 }, { 37514, 10, -4 }, { 33913, 10, -4 }, { -50376, 10, -4 }, { 40605, 10, -4 }, { 53476, 10, -4 }, { 10824, 10, -4 }, { 14373, 10, -4 }, { 14373, 10, -4 }, { -43, 10, -2 }, { -11202, 10, -4 }, { 3547, 10, -4 }, { 1045, 10, -3 }, { -15126, 10, -4 }, { -15126, 10, -4 }, { -4176, 10, -4 }, { 14993, 10, -4 }, { 12724, 10, -4 }, { 4254, 10, -4 }, { -22276, 10, -4 }, { -22276, 10, -4 }, { 13583, 10, -4 }, { 6002, 10, -4 }, { -38476, 10, -4 }, { 25817, 10, -4 }, { 19983, 10, -4 }, { -53476, 10, -4 }, { 41663, 10, -4 }, { 35829, 10, -4 }, { -50376, 10, -4 }, { -56576, 10, -4 }, { -50376, 10, -4 }, { 4758, 10, -3 }, { 55392, 10, -4 }, { 59373, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 14, 16, 16, 18, 19, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 7, 17, 8, 17, 8, 16, 18, 19, 21, 22, 23, 23, 25, 26, 27, 28, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 539, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000001600000003C60 8000000000000001D000001E00080800000D2CC19B06331687080600A2022262240082080320A0 801DC8003E8C888D662286B91B94702B64C0138BB807B0D0B30E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-methoxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4 -methyl-1-piperidyl)methyl]phenol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-methoxy-4-[[1-[(4-methoxyphenyl)methyl]-5-tetrazolyl]-(4 -methyl-1-piperidinyl)methyl]phenol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-methoxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4 -methylpiperidin-1-yl)methyl]phenol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-methoxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4 -methylpiperidin-1-yl)methyl]phenol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-methoxy-4-[[1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrazol -5-yl]-(4-methylpiperidin-1-yl)methyl]phenol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-methoxy-4-[(4-methylpiperidino)-(1-p-anisyltetrazol-5-yl )methyl]phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H29N5O3/c1-16-10-12-27(13-11-16)22(18-6-9-20(2 9)21(14-18)31-3)23-24-25-26-28(23)15-17-4-7-19(30-2)8-5-17/h4-9,14,16,22,29H,1 0-13,15H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "INNOTHPCUFJMHX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.22703980" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H29N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)C(C2=CC(=C(C=C2)O)OC)C3=NN=NN3CC4=CC=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)C(C2=CC(=C(C=C2)O)OC)C3=NN=NN3CC4=CC=C(C=C4)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 855, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.22703980" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }